K777 - Moligand™ , Inhibitor of cathepsin B;Inhibitor of cathepsin K;Inhibitor of cathepsin L;Inhibitor of cathepsin S, CAS No.K611306, Inhibitor of cathepsin B;Inhibitor of cathepsin K;Inhibitor of cathepsin L;Inhibitor of cathepsin S

CAS: K611306 Cat. No.: K611306 PubChem CID: 52946595

GRADE & PURITY Moligand™

Synonyms

K-777;K11777;S-001;SLV213

Storage

Room temperature

Specifications

Synonyms

K-777;K11777;S-001;SLV213

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cathepsin B;Inhibitor of cathepsin K;Inhibitor of cathepsin L;Inhibitor of cathepsin S

Names and Identifiers

Canonical Smiles

CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1

IUPAC Name

N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

InChIKey

VZSXPUDQSLKVIR-JDXGNMNLSA-N

INCHI

1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1

Isomeric SMILES

CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)CCS(=O)(=O)C4=CC=CC=C4

PubChem CID

52946595

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Piperazine carboxamides Benzenesulfonyl compounds N-methylpiperazines Fatty amides Sulfones Ureas Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzenesulfonyl group - Piperazine-1-carboxamide - N-alkylpiperazine - N-methylpiperazine - Fatty acyl - Benzenoid - Piperazine - Fatty amide - 1,4-diazinane - Monocyclic benzene moiety - Sulfonyl - Sulfone - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: sulfone - L-phenylalanine derivative - N-methylpiperazine - N-carbamoylpiperazine

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CTSL Tclin Cathepsin L1 (0 Activities)

Discover Target: CTSL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CTSS Tchem Cathepsin S (0 Activities)

Discover Target: CTSS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CTSK Tchem Cathepsin K (0 Activities)

Discover Target: CTSK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CTSB Tchem Cathepsin B (0 Activities)

Discover Target: CTSB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is K611306. InChIKey VZSXPUDQSLKVIR-JDXGNMNLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.